693
  Mrv0541 02241214212D          

 34 37  0  0  0  0            999 V2000
    3.6140    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    0.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    0.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    1.6624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4004   -0.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    0.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -1.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3845   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -2.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.7021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1470   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595   -2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -2.8455    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5595    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    1.4413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    0.7269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  4   9   1  19  -1  23  -1  27  -1
M  END
> <DATABASE_ID>
DB01741

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC=C2NC(=NC2=C1)C1=CC(=CC(=C1[O-])C1=C(F)C=CC=C1)[C@@H](CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1

> <INCHI_KEY>
XCOFROALSAFROV-CQSZACIVSA-L

> <FORMULA>
C24H17FN4O5

> <MOLECULAR_WEIGHT>
460.414

> <EXACT_MASS>
460.118297879

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0342115996960237

> <JCHEM_AVERAGE_POLARIZABILITY>
45.85713379668573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(5-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-2'-fluoro-6-oxido-[1,1'-biphenyl]-3-yl)butanedioate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.1302587339669992

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.356840004940109

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6301529362372085

> <JCHEM_PKA_STRONGEST_BASIC>
10.59860919516439

> <JCHEM_POLAR_SURFACE_AREA>
183.61

> <JCHEM_REFRACTIVITY>
174.24909999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01741

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_17693

$$$$